Chemoinformaics analysis of 16-O-acetylisoiridogermanal


Molecular Weight 516.763 nRot 14
Heavy Atom Molecular Weight 464.347 nRig 12
Exact Molecular Weight 516.381 nRing 1
Solubility: LogS -4.49 nHRing 0
Solubility: LogP 5.932 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 92.1232
nHD 2 BPOL 55.6388
QED 0.084
Synth 4.857
Natural Product Likeliness 3.083
NR-PPAR-gamma 0.102
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.991
Pgp-sub 0.986
HIA 0.343
CACO-2 -4.8
MDCK 0.000029
BBB 0.289
PPB 0.97145
VDSS 1.2
FU 0.0438695
CYP1A2-inh 0.092
CYP1A2-sub 0.091
CYP2c19-inh 0.232
CYP2c19-sub 0.773
CYP2c9-inh 0.401
CYP2c9-sub 0.207
CYP2d6-inh 0.683
CYP2d6-sub 0.018
CYP3a4-inh 0.85
CYP3a4-sub 0.421
CL 5.075
T12 0.123
hERG 0.024
Ames 0.006
ROA 0.004
SkinSen 0.919
Carcinogencity 0.048
EI 0.045
Respiratory 0.964
NR-Aromatase 0.823
Antiviral Yes
Prediction 0.804754